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Kombinierte Anwendung von NOE‐Experiment und Molekül‐Mechanik‐Rechnungen zur Lösung eines stereochemischen Problems
Author(s) -
Bigler Peter,
Tintelnot Marina
Publication year - 1987
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19870700821
Subject(s) - chemistry , force field (fiction) , molecule , interpretation (philosophy) , computational chemistry , anisotropy , physics , quantum mechanics , organic chemistry , computer science , programming language
Combined Application of NOE Experiment and Force‐Field Calculations for the Solution of a Stereochemical Problem The determination of NO effects using modern NMR techniques yields valuable information on internuclear distances in molecules. The correct interpretation of these effects in highly flexible molecules with anisotropic internal motions can be improved in reliability and efficiency by the concomitant application of force field calculation. The evaluation of an additional parameter from the results of such a calculation, which can directly be correlated with the experimental data, is demonstrated. Nevertheless, inherent problems in both the NOE measurements and molecular mechanics should be taken into account for a careful interpretation of the results.